3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one

C13H15Cl2NO — CID 116680628

IUPAC3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one
SMILESCC(C(=O)Cc1c(Cl)cccc1Cl)C1CNC1
InChIInChI=1S/C13H15Cl2NO/c1-8(9-6-16-7-9)13(17)5-10-11(14)3-2-4-12(10)15/h2-4,8-9,16H,5-7H2,1H3
InChIKeyYQTHDRKYPJRSCC-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.96
Rot. Bonds4

About 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one

3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one (PubChem CID 116680628) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one
PubChem CID116680628
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one
SMILESCC(C(=O)Cc1c(Cl)cccc1Cl)C1CNC1
InChIInChI=1S/C13H15Cl2NO/c1-8(9-6-16-7-9)13(17)5-10-11(14)3-2-4-12(10)15/h2-4,8-9,16H,5-7H2,1H3
InChIKeyYQTHDRKYPJRSCC-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-N-methylacetamide
CID 7535017
2-(2,4-dichlorophenyl)-N-methylacetamide
CID 7661683
2-(2-chlorophenyl)-N-methylpropanamide
CID 4669247
(5S)-5-(4-chloro-2-fluorophenyl)-6-(methylamino)hexan-3-one
CID 70821850
(3S)-3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one
CID 88891260
(5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one
CID 163909185
bis(chlorophenyl)acetic acid N-methylamide
CID 129856306
2-(2-Chloro-6-fluorophenyl)-1-piperidin-4-ylethanone
CID 82088848
1-[4-(2-Chloro-6-fluorophenyl)piperidin-4-yl]ethanone
CID 82299345
2-(2-Chloro-5-fluorophenyl)-1-piperidin-4-ylethanone
CID 102622045
1-(2-Chloro-5-fluorophenyl)-3-(methylamino)propan-2-one
CID 102622065
1-(2-Chloro-5-fluorophenyl)-5-(methylamino)pentan-2-one
CID 102622072

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one?
The IUPAC name of 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one (CID 116680628) is 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one.
What is the SMILES notation for 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one?
The canonical SMILES for 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one is CC(C(=O)Cc1c(Cl)cccc1Cl)C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one?
The InChIKey is YQTHDRKYPJRSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-8(9-6-16-7-9)13(17)5-10-11(14)3-2-4-12(10)15/h2-4,8-9,16H,5-7H2,1H3.
What are the key properties of 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one?
3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one has a molecular weight of 272.17 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one is sourced from PubChem (CID 116680628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).